3,4,5-trimethoxy-N-(3-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-oxopropyl)benzamide

• ChemBase ID: 220976
• Molecular Formular: C25H29N3O6
• Molecular Mass: 467.51426
• Monoisotopic Mass: 467.20563566
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CCNC(=O)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CCNC(=O)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C25H29N3O6/c1-31-16-5-6-19-17(13-16)18-14-28(10-8-20(18)27-19)23(29)7-9-26-25(30)15-11-21(32-2)24(34-4)22(12-15)33-3/h5-6,11-13,27H,7-10,14H2,1-4H3,(H,26,30)
• InChIKey: YYWSEAOLEDRJIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trimethoxy-N-(3-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-oxopropyl)benzamide
• IUPAC Traditional name: 3,4,5-trimethoxy-N-(3-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-oxopropyl)benzamide

Database IDs

• PubChem SID: 164276886
• PubChem CID: 42507082

CALCULATED PROPERTIES

• Acid pKa: 14.348079
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3267057
• LogD (pH = 7.4): 1.3267059
• Log P: 1.3267059
• Molar Refractivity: 127.2821 cm^3
• Polarizability: 49.565014 Å^3
• Polar Surface Area: 102.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds